(3R)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-(2-piperazin-1-yl-4-pyridinyl)furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione

C30H27FN6O5 — CID 58053526

About (3R)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-(2-piperazin-1-yl-4-pyridinyl)furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione

(3R)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-(2-piperazin-1-yl-4-pyridinyl)furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione (PubChem CID 58053526) has the molecular formula C30H27FN6O5 and a molecular weight of 570.58 g/mol. Its IUPAC name is (3R)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-(2-piperazin-1-yl-4-pyridinyl)furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3R)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-(2-piperazin-1-yl-4-pyridinyl)furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione
• PubChem CID: 58053526
• Molecular Formula: C30H27FN6O5
• Molecular Weight: 570.58 g/mol
• Exact Mass: 570.20
• IUPAC Name: (3R)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-(2-piperazin-1-yl-4-pyridinyl)furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione
• SMILES: COc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4nc(-c5ccnc(N6CCNCC6)c5)ccc4o3)CC(=O)NC1=O)C2
• InChI: InChI=1S/C30H27FN6O5/c1-41-22-4-2-18-15-37(28(39)26(18)27(22)31)16-30(14-25(38)35-29(30)40)23-13-20-21(42-23)5-3-19(34-20)17-6-7-33-24(12-17)36-10-8-32-9-11-36/h2-7,12-13,32H,8-11,14-16H2,1H3,(H,35,38,40)/t30-/m1/s1
• InChIKey: KSTMFIXQVVJORF-SSEXGKCCSA-N
• XLogP: 2.39
• TPSA: 129.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.58
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-(2-piperazin-1-yl-4-pyridinyl)furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione?

The IUPAC name of (3R)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-(2-piperazin-1-yl-4-pyridinyl)furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione (CID 58053526) is (3R)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-(2-piperazin-1-yl-4-pyridinyl)furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione.

What is the SMILES notation for (3R)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-(2-piperazin-1-yl-4-pyridinyl)furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione?

The canonical SMILES for (3R)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-(2-piperazin-1-yl-4-pyridinyl)furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione is COc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4nc(-c5ccnc(N6CCNCC6)c5)ccc4o3)CC(=O)NC1=O)C2.

What is the InChIKey of (3R)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-(2-piperazin-1-yl-4-pyridinyl)furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione?

The InChIKey is KSTMFIXQVVJORF-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H27FN6O5/c1-41-22-4-2-18-15-37(28(39)26(18)27(22)31)16-30(14-25(38)35-29(30)40)23-13-20-21(42-23)5-3-19(34-20)17-6-7-33-24(12-17)36-10-8-32-9-11-36/h2-7,12-13,32H,8-11,14-16H2,1H3,(H,35,38,40)/t30-/m1/s1.

What are the key properties of (3R)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-(2-piperazin-1-yl-4-pyridinyl)furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione?

(3R)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-(2-piperazin-1-yl-4-pyridinyl)furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione has a molecular weight of 570.58 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-(2-piperazin-1-yl-4-pyridinyl)furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 58053526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).